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Ba(CrHg)2

Alexandria ALEX

Alex-ID: agm005407332 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(CrHg)2
Alex-ID
agm005407332
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.15
ų
Cell a
6.3324
Å
Cell b
6.3324
Å
Cell c
6.3324
Å
α angle
131.58
°
β angle
131.58
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CrHg)2
Ba
1.00 · 20.0%
Cr
2.00 · 40.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6659
eV/atom
Formation energy
0.3876
eV/atom
Corrected total energy
-19.9535
eV
Raw total energy
-19.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.6581
Total magnetisation
8.8557
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

BaHg2 Cr

Computed at

2023-03-17 12:36:51.670372

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407332).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005407332
data_agm005407332
_cell_length_a     6.33239
_cell_length_b     6.33239
_cell_length_c     6.33239
_cell_angle_alpha  131.57947
_cell_angle_beta   131.57947
_cell_angle_gamma  70.89403
_cell_volume       139.15075
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.64093 0.64093 0.00000 1.00000
  Cr2 Cr 0.35907 0.35907 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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